Structure of molecule 40268

Molecule card · MolClass #40268

851591

851591: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
851591Mitochondrial Fusion · compound_name
MolClass ID
40268
InChIKey
KVGVFRSNTWZISP-UHFFFAOYSA-N
Canonical SMILES
N#CC2(CCCN2(C(=O)c1ccc(o1)Br))(c3ccccc3)
Standard InChI
InChI=1S/C16H13BrN2O2/c17-14-8-7-13(21-14)15(20)19-10-4-9-16(19,11-18)12-5-2-1-3-6-12/h1-3,5-8H,4,9-10H2
Stored Murcko scaffold
o1cccc1[CH]N2CCCC2c3ccccc3

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
57.24 Ų
CDK 2.12 · 2026-08-19
Molecular weight
345.191 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.742
CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 851591